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ACDBLOCKS-ZINC03732238

 MMsINC code: MMs00001431
Type: Neutral
Formula: C10H14N+
SMILES:   [NH2+]1CCCC1c1ccccc1
InChI:   InChI=1/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.229 g/mol  logS: -1.65337  SlogP: 1.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138404  Sterimol/B1: 3.08244  Sterimol/B2: 3.48994  Sterimol/B3: 3.62913
  Sterimol/B4: 4.18099  Sterimol/L: 10.8888 
 
 Surface and Volume Properties
  Accessible surface: 354.304  Positive charged surface: 258.045  Negative charged surface: 96.2592  Volume: 169.375
  Hydrophobic surface: 307.302  Hydrophilic surface: 47.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00001432
ACDBLOCKS-ZINC03732238